Compound Detail
CHEMBL5218866
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5218866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOTVVGIJKMIBHU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.3
MW (Da)
3.09
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent malic enzyme, mitochondrial CHEMBL5291602 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| NADP-dependent malic enzyme, mitochondrial CHEMBL6182 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| NADP-dependent malic enzyme CHEMBL3495 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent malic enzyme, mitochondrial | IC50 | = | 420.0 | nM | 6.38 | Inhibition of His-tagged human recombinant full length ME2 using L-malate and be... | 36655126 |
| NADP-dependent malic enzyme, mitochondrial | IC50 | = | 900.0 | nM | 6.05 | Inhibition of His-tagged human recombinant ME3 (26 to 604 residues) using L-mala... | 36655126 |
| NADP-dependent malic enzyme | IC50 | = | 940.0 | nM | 6.03 | Inhibition of His-tagged human recombinant full length ME1 using L-malate and be... | 36655126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36126897 | 10.1016/j.bmcl.2022.128992 | HL-60 | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | NADP-dependent malic enzyme, mitochondrial | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | NAD-dependent malic enzyme, mitochondrial | 1 |
| 36655126 | 10.1021/acsmedchemlett.2c00369 | NADP-dependent malic enzyme | 1 |
Data from ChEMBL 36 via Core Engine